NIST 07071505253D 1 1.00000 -520.04836 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 1 0 0 0 0 0999 V2000 7.7118 2.5433 -2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 2.8625 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6104 4.1638 -0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1525 1.8634 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5344 1.3315 -2.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4404 3.7421 -2.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5336 0.6367 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 2.1453 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.5953 -3.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 -0.2923 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 1.2172 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -0.0057 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 2.8075 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8343 2.3053 -2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3099 4.8099 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 1.5743 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7675 4.5910 -3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8567 3.4680 -3.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2768 4.0760 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5885 0.4061 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4869 3.1019 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3238 -0.2623 -3.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6774 0.2062 -3.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 1.1792 -4.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8852 -1.2395 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 1.4533 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -0.7273 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 14 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 1 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 8 1 0 0 0 0 11 26 1 0 0 0 0 12 11 2 0 0 0 0 12 27 1 0 0 0 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-07 > 90-82-4 > B3LYP/6-31G* > 2.8091 debye > -520.048361283 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.7420 0.1657 63.1621 0.2502 74.3966 2.0048 121.0833 0.3828 192.9224 0.6058 222.5320 1.0951 252.5032 2.6738 264.2970 17.9588 280.5824 5.4990 295.4141 44.2502 345.7480 29.5648 372.7030 43.8590 418.2942 1.2013 427.2986 2.6105 441.1902 2.6045 528.1309 17.0776 558.8543 11.5228 635.2438 3.3764 636.1500 10.0553 712.8807 28.5135 759.2192 39.5016 774.2169 69.9974 822.4170 5.3161 859.9782 0.0726 882.0960 17.7018 921.3717 1.0948 932.6424 1.7218 968.5741 0.1332 992.0714 0.4182 1019.1460 0.2308 1047.9568 17.2158 1057.9176 10.2662 1067.4620 10.2406 1089.2348 27.7792 1114.1754 6.5561 1123.3861 16.5382 1162.9183 42.4317 1179.0273 21.4443 1191.3581 2.3734 1200.4093 60.1826 1212.8559 13.5785 1217.1747 5.7571 1245.4354 20.5105 1313.9682 12.4929 1358.5269 4.5608 1366.8908 6.5928 1367.9984 1.8683 1390.3338 2.0103 1424.0235 12.8407 1439.3104 11.1085 1484.7679 2.2400 1499.7408 10.0862 1509.8607 12.7227 1521.8285 5.3210 1526.4681 1.4040 1546.3256 2.6504 1547.1116 10.0822 1550.0297 14.1971 1644.8835 0.4553 1666.6026 2.5648 2963.3728 100.7835 2967.8012 46.8369 3025.4974 26.5680 3060.3067 15.4141 3078.7782 37.0644 3102.2684 31.6465 3121.7063 16.7979 3122.1241 39.1360 3177.0218 0.1088 3187.4979 19.9605 3201.0098 41.6686 3215.6995 14.6200 3224.7965 5.4537 3476.3156 0.8924 3771.4036 13.7010 > 1.47425 GHz 0.62265 GHz 0.49474 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$